Today scientists from the Technische Universität München (TUM), the Leibniz Rechenzentrum (LRZ), and other institutions presented a new world record for the simulation of molecular dynamics. Using the supercomputer known as SuperMUC, they simulated the behavior of more than four trillion particles, a four-fold increase over the previous record. This computation is an important step on the way to direct comparison of simulations and laboratory experiments.
This new world record was achieved under the leadership of TUM scientists Wolfgang Eckhardt, Alexander Heinecke, and Hans-Joachim Bungartz, together with researchers from the LRZ, the University of Paderborn, the University of Kaiserslautern, and the High Performance Supercomputing Center of Stuttgart (HLRS). With their program they were able for the first time to simulate motions of the enormous number of 4.125 trillion particles, more than four times higher than the previous record.
The group of experts tailored the computational methods to the computer architecture so that nearly all processor cores of the SuperMUC could work on the same problem simultaneously and, thanks to its fast internal network, with maximum efficiency. This enabled the 146,016 cores used to reach an actual processing power of 591.2 teraFLOPS. That sets a milestone for the processing of a real scientific problem.
In liquid form, 4.125 trillion molecules of the noble gas krypton would occupy the volume of a cube whose edges are 6.3 micrometers long. Thus the simulation computation pushes forward into a domain in which it should soon be possible to directly compare the results of simulations with the results of measurements – an important advance on the way to reliable insights into properties of matter.
Experiments of this kind are important for process engineering, among other fields. They could make it possible to better understand interface phenomena such as surface tension, as well as their dependence on the size of a drop, and later also the behavior of entire drops including their formation and interaction, as well as the behavior in mixtures of liquids and in nanoscale flows – questions that not only are important in technical fields but also touch on everyday life.
Today in Leipzig (Germany), during the International Supercomputing Conference 2013, this achievement was honored by the Partnership for Advanced Computing in Europe (PRACE). "This world record shows that SuperMUC is not only the world's peak performer in terms of energy efficiency, thanks to its innovative direct warm-water cooling, but also delivers the highest processing power for many applications," explains Prof. Arndt Bode, professor of computer engineering at TUM and head of the LRZ. "At the same time, it is an example of the extraordinary results that we can achieve when experts from various research areas, computer scientists, and the specialists of our supercomputing center tackle especially challenging simulations."
This work was supported by funding from the BMBF (Project IMEMO).